5-cyclopropyl-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluoro-N-(2-methoxyethylsulfonyl)benzamide

C24H30F3NO5S — CID 90016133

IUPAC5-cyclopropyl-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluoro-N-(2-methoxyethylsulfonyl)benzamide
SMILESCOCCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC23CC4CC(C2)C(F)(F)C(C4)C3)cc1F
InChIInChI=1S/C24H30F3NO5S/c1-32-4-5-34(30,31)28-22(29)19-8-18(15-2-3-15)21(9-20(19)25)33-13-23-10-14-6-16(11-23)24(26,27)17(7-14)12-23/h8-9,14-17H,2-7,10-13H2,1H3,(H,28,29)
InChIKeyVSFXHBNBQKBHSP-UHFFFAOYSA-N
MW501.57 g/mol
LogP4.25
Rot. Bonds9

About 5-cyclopropyl-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluoro-N-(2-methoxyethylsulfonyl)benzamide

5-cyclopropyl-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluoro-N-(2-methoxyethylsulfonyl)benzamide (PubChem CID 90016133) has the molecular formula C24H30F3NO5S and a molecular weight of 501.57 g/mol. Its IUPAC name is 5-cyclopropyl-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluoro-N-(2-methoxyethylsulfonyl)benzamide.

Molecular Properties

Compound Name5-cyclopropyl-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluoro-N-(2-methoxyethylsulfonyl)benzamide
PubChem CID90016133
Molecular FormulaC24H30F3NO5S
Molecular Weight501.57 g/mol
Exact Mass501.18
IUPAC Name5-cyclopropyl-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluoro-N-(2-methoxyethylsulfonyl)benzamide
SMILESCOCCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC23CC4CC(C2)C(F)(F)C(C4)C3)cc1F
InChIInChI=1S/C24H30F3NO5S/c1-32-4-5-34(30,31)28-22(29)19-8-18(15-2-3-15)21(9-20(19)25)33-13-23-10-14-6-16(11-23)24(26,27)17(7-14)12-23/h8-9,14-17H,2-7,10-13H2,1H3,(H,28,29)
InChIKeyVSFXHBNBQKBHSP-UHFFFAOYSA-N
XLogP4.25
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.57
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluoro-N-(2-methoxyethylsulfonyl)benzamide?
The IUPAC name of 5-cyclopropyl-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluoro-N-(2-methoxyethylsulfonyl)benzamide (CID 90016133) is 5-cyclopropyl-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluoro-N-(2-methoxyethylsulfonyl)benzamide.
What is the SMILES notation for 5-cyclopropyl-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluoro-N-(2-methoxyethylsulfonyl)benzamide?
The canonical SMILES for 5-cyclopropyl-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluoro-N-(2-methoxyethylsulfonyl)benzamide is COCCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC23CC4CC(C2)C(F)(F)C(C4)C3)cc1F.
What is the InChIKey of 5-cyclopropyl-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluoro-N-(2-methoxyethylsulfonyl)benzamide?
The InChIKey is VSFXHBNBQKBHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3NO5S/c1-32-4-5-34(30,31)28-22(29)19-8-18(15-2-3-15)21(9-20(19)25)33-13-23-10-14-6-16(11-23)24(26,27)17(7-14)12-23/h8-9,14-17H,2-7,10-13H2,1H3,(H,28,29).
What are the key properties of 5-cyclopropyl-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluoro-N-(2-methoxyethylsulfonyl)benzamide?
5-cyclopropyl-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluoro-N-(2-methoxyethylsulfonyl)benzamide has a molecular weight of 501.57 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[(4,4-difluoro-1-adamantyl)methoxy]-2-fluoro-N-(2-methoxyethylsulfonyl)benzamide is sourced from PubChem (CID 90016133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).